(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde

C10H17NO — CID 14729396

IUPAC(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCN1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyFBZSNECQSUKWLI-JTQLQIEISA-N
MW167.25 g/mol
LogP1.62
Rot. Bonds3

About (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde

(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde (PubChem CID 14729396) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde
PubChem CID14729396
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCN1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyFBZSNECQSUKWLI-JTQLQIEISA-N
XLogP1.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde (CID 14729396) is (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde is CC(C)=CCN1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde?
The InChIKey is FBZSNECQSUKWLI-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde has a molecular weight of 167.25 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 14729396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).